ChemSpider 2D Image | N-[3-(4-Morpholinyl)propyl]-2-[(4-oxo-3,4-dihydrospiro[chromene-2,1'-cyclohexan]-7-yl)oxy]acetamide | C23H32N2O5

N-[3-(4-Morpholinyl)propyl]-2-[(4-oxo-3,4-dihydrospiro[chromene-2,1'-cyclohexan]-7-yl)oxy]acetamide

  • Molecular FormulaC23H32N2O5
  • Average mass416.511 Da
  • Monoisotopic mass416.231110 Da
  • ChemSpider ID17488539

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Acetamide, 2-[(3,4-dihydro-4-oxospiro[2H-1-benzopyran-2,1'-cyclohexan]-7-yl)oxy]-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
N-[3-(4-Morpholinyl)propyl]-2-[(4-oxo-3,4-dihydrospiro[chromene-2,1'-cyclohexan]-7-yl)oxy]acetamid [German] [ACD/IUPAC Name]
N-[3-(4-Morpholinyl)propyl]-2-[(4-oxo-3,4-dihydrospiro[chromene-2,1'-cyclohexan]-7-yl)oxy]acetamide [ACD/IUPAC Name]
N-[3-(4-Morpholinyl)propyl]-2-[(4-oxo-3,4-dihydrospiro[chromene-2,1'-cyclohexan]-7-yl)oxy]acétamide [French] [ACD/IUPAC Name]
939897-90-2 [RN]
N-(3-morpholin-4-ylpropyl)-2-(4-oxospiro[3H-chromene-2,1'-cyclohexane]-7-yl)oxyacetamide
N-[3-(morpholin-4-yl)propyl]-2-[(4-oxo-3,4-dihydrospiro[chromene-2,1'-cyclohexan]-7-yl)oxy]acetamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 659.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.0±3.0 kJ/mol
    Flash Point: 352.5±31.5 °C
    Index of Refraction: 1.581
    Molar Refractivity: 112.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 2.38
    ACD/KOC (pH 5.5): 22.19
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 66.31
    ACD/KOC (pH 7.4): 618.66
    Polar Surface Area: 77 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 54.4±5.0 dyne/cm
    Molar Volume: 336.9±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-013  (Modified Grain method)
    Subcooled liquid VP: 2.34E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.6
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5444.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.926E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -16.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2935
   Biowin2 (Non-Linear Model)     :   0.0280
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6102  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1331  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5117
   Biowin6 (MITI Non-Linear Model):   0.2247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8165
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.12E-008 Pa (2.34E-010 mm Hg)
  Log Koa (Koawin est  ): 19.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  96.2 
       Octanol/air (Koa) model:  8.11E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 382.1319 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.153 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1989
      Log Koc:  3.299 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.551 (BCF = 3.554)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.072E+015  hours   (1.28E+014 days)
    Half-Life from Model Lake : 3.351E+016  hours   (1.396E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.13e-009       0.672        1000       
   Water     9.27            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  0.133           3.89e+004    0          
     Persistence Time: 5.55e+003 hr

    Click to predict properties on the Chemicalize site


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